Journal of Molecular Liquids最新文献

{"title":"Solid–liquid solubility behavior of thiourea in twelve organic solvents; solubility experiments, data correlation, solvent analysis, and molecular simulations","authors":"Natthapol Traiwongsa ,&nbsp;Natthawan Srinam ,&nbsp;Vanee Mohdee ,&nbsp;Ura Pancharoen ,&nbsp;Wikorn Punyain ,&nbsp;Kasidit Nootong","doi":"10.1016/j.molliq.2025.127622","DOIUrl":"10.1016/j.molliq.2025.127622","url":null,"abstract":"<div><div>This work presents the equilibrium solubility, thermodynamic properties, and molecular simulation of thiourea in twelve organic solvents. The results demonstrate that the solubility of thiourea in pure solvents fits well with the modified Apelblat equation, λh equation, Van’t Hoff equation, and the NRTL model, with &lt;5% average relative deviation (ARD) for all the four thermodynamic models. The thermodynamic properties of thiourea found in the selected solvents are analyzed by the NRTL model, indicating that the mixing process of thiourea in organic solvents is spontaneous. To determine the effect of solvent effects on solubility, the physicochemical properties of the twelve organic solvents are examined. To observe the solubility behavior at atomic level, the molecular simulations were investigated via density functional theory (DFT).</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127622"},"PeriodicalIF":5.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Contact line pinning to autonomous drop motion of aqueous 1-Tetradecyl-3-methylimidazolium bromide solutions on hydrophilic surfaces","authors":"Rajat Sinhmar,&nbsp;Vickramjeet Singh","doi":"10.1016/j.molliq.2025.127612","DOIUrl":"10.1016/j.molliq.2025.127612","url":null,"abstract":"<div><div>Wettability dynamics of aqueous surface-active ionic liquid (SAIL) 1-tetradecyl-3-methylimidazolium bromide [C₁₄mim]Br solutions were studied on the complete wetting glass surface. The wetting dynamics were analyzed in terms of contact angle, contact line mobility, elapsed time, and SAIL concentrations. Distinct and surprising dynamic wetting states, such as autophobing, autonomous drop motion, contact line expansion, droplet splitting, and droplet pinning, were observed. These wetting regimes depended on the concentrations of SAIL, and the self-propelled autonomous motion may result from the adsorption of the SAIL molecules. The wetting gradient, due to reactive wetting was responsible for drop motility on contact angle hysteresis-free surface. The movement of the droplet contact line exhibited distinct wetting based on the concentration of SAIL. At a concentration of 0.25 mM, the droplets demonstrated higher speeds. In the concentration range of 0.75 mM to 1.25 mM, an autophobing effect was observed, whereas, at concentrations exceeding 2.5 mM, the droplets displayed pinning behavior. Furthermore, the droplet dynamics were also studied in the presence of polyvinylpyrrolidone (PVP) and polyethylene glycol (PEG-200) polymers. The moving droplets showed pinning behavior at higher polymeric concentrations. The studies of SAIL-water–glass surface interactions demonstrated self-motility drops with solute transfer behavior and self-cleaning ability, that can be used to develop controlled liquid transport structures, and microfluidic devices and to understand the self-cleaning processes.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127612"},"PeriodicalIF":5.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143887610","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Pentoxifylline in sixteen pure solvents: Solubility, DFT calculation, and molecular dynamic simulation","authors":"Qiong He ,&nbsp;Hongkun Zhao","doi":"10.1016/j.molliq.2025.127610","DOIUrl":"10.1016/j.molliq.2025.127610","url":null,"abstract":"<div><div>Pentoxifylline is a non-selective inhibitor of methylxanthine phosphodiesterase. Thermodynamic behavior along with the solubility of this drug plays a pivotal role in the solvent selection for liquid phase formulation, extraction and purification of pentoxifylline. The aim of the research is to study the solubility and thermodynamic aspects of pentoxifylline in numerous single solvents as well as inspect the solute–solvent interactions using the molecular dynamic simulation and DFT calculations. At atmospheric pressure and temperatures ranging from 278.15 to 318.15 K, this work determined the mole-fraction solubilities of pentoxifylline in ten different alcohols (2-pentanol, methanol, 1-propanol, ethanol, 1-hexanol, 2-butanol, 1-butanol, 1-pentanol, 1-heptanol, 2-propanol), three different esters (<em>n</em>-butyl acetate, <em>n</em>-propyl acetate, ethyl acetate), dimethyl sulfoxide, cyclohexane, and water. Solubility findings demonstrated that higher temperature improved solubility. It dissolved best in <em>n</em>-butyl acetate and worst in cyclohexane. In diverse neat solvents at a temperature of 298.15 K, the solubility data ranked as <em>n</em>-butyl acetate (28.41 × 10⁻³) &gt; ethyl acetate (21.55 × 10⁻³) &gt; 1-pentanol (18.95 × 10⁻³) &gt; <em>n</em>-propyl acetate (16.69 × 10⁻³) &gt; 1-hexanol (15.11 × 10⁻³) &gt; DMSO (13.66 × 10⁻³) &gt; 1-heptanol (13.18 × 10⁻³) &gt; methanol (11.66 × 10⁻³) &gt; 1-butanol (10.18 × 10⁻³) &gt; 2-butanol (9.102 × 10⁻³) &gt; 1-propanol (8.724 × 10⁻³) &gt; water (7.422 × 10⁻³) &gt; 2-propanol (6.057 × 10⁻³) &gt; ethanol (5.591 × 10⁻³) &gt; 2-pentanol (4.700 × 10⁻³) &gt; cyclohexane (0.09895 × 10⁻³). The solubility in solvent of water was most sensitive to temperature. From <em>T</em> = 278.15 to <em>T</em> = 318.15 K, it rose 76 times, from 0.7420 × 10⁻³ to 56.32 × 10⁻³. Next, the data on pentoxifylline solubility in sixteen different solvents were correlated using the following models: NRTL, Wilson, Buchowski-Ksiazaczak <em>λh</em>, and Apelblat. All four models’ fitting results are satisfactory, with the Apelblat equation coming out on superior. 100<em>RAD</em> and 10⁴<em>RMSD</em> values were all less than 7.73 and 1.76, respectively, with the exception of water. Molecular dynamic simulation and intermolecular interactions of pentoxifylline in various solvents were also performed. Finally, the thermodynamic apparent parameters were explored, and the findings showed that the pentoxifylline dissolution in the solvents under study is endothermic, with a stronger entropic driving force than an enthalpy driving force.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127610"},"PeriodicalIF":5.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The synthesis and application of functional materials strengthened by ionic liquids","authors":"Fan Yang ,&nbsp;Huizhen Yang ,&nbsp;Shuai Liu ,&nbsp;Ruirui He ,&nbsp;Wenjie Song ,&nbsp;Xinnuo Zhao ,&nbsp;Xingmei Lu ,&nbsp;Yibo Wang","doi":"10.1016/j.molliq.2025.127493","DOIUrl":"10.1016/j.molliq.2025.127493","url":null,"abstract":"<div><div>As green solvents, ionic liquid could significantly improve the activity and selectivity of substances in a reaction system. At the same time, ionic liquids show excellent dissolving capacity for a variety of organic and inorganic reactants. More importantly, ionic liquids have unique designability and tailorability, which endow ionic liquids with great potential applications in many fields. In this paper, based on the roles of ionic liquids played in strengthening synthesis and application of functional materials, including nanomaterials, metal organic complexes, molecular sieve, as well as polyoxometalates, the intra- and intermolecular interactions between ionic liquids, solvents, and reactants and are discussed in four parts, and the applications of functional materials in catalysis, sensing, optoelectronics and adsorption are introduced. It can be seen that the structure-dependent physicochemical properties of ionic liquids are of great importance for producing functional materials with good performances.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127493"},"PeriodicalIF":5.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143838265","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Nuclear quantum effects in hydrogen bonded liquids of small molecules","authors":"Imre Bakó ,&nbsp;Ádám Madarász ,&nbsp;László Pusztai","doi":"10.1016/j.molliq.2025.127608","DOIUrl":"10.1016/j.molliq.2025.127608","url":null,"abstract":"<div><div>Extensive molecular dynamics computer simulations have been conducted on ambient neat formamide, methanol and water, using unformly the polarizable AMOEBA force field for each molecule. Each of these molecules can form hydrogen bonded networks of varying extent. Nuclear quantum effects have been determined from the classical trajectories by applying the’GSTA’ scheme introduced recently. In each liquids, intramolecular N–H, O–H and C–H bonds are affected the most, while the first intermolecular H-bonding distances are also influenced. The effects of nuclear quantum effects on higher order correlations, such as angular distributions and 3D spatial correlations, are also demonstrated.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127608"},"PeriodicalIF":5.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143858738","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of lubricant oil (PEC4) on condensation and thermophysical properties of refrigerant R450A","authors":"Misbah Khan ,&nbsp;Muhammad Asif Shakoori ,&nbsp;Chen Ning ,&nbsp;Jian Wen","doi":"10.1016/j.molliq.2025.127604","DOIUrl":"10.1016/j.molliq.2025.127604","url":null,"abstract":"<div><div>We investigate the effects of lubricant oil (PEC4) on condensation behavior and thermophysical properties of refrigerant R450A through molecular dynamics simulations. The effects of varying mass fractions of PEC4 (= 1.57 %, 3.07 %, 4.49 % an d 5.83 %) along with temperatures and pressure are analyzed. The interactions and forces between the molecules of PEC4 and R450A are modeled through the COMPASS-III force field. The effects of PEC4 on condensation time, density, isobaric heat capacity, energies, and both mass transport and structural properties of R450A are analyzed. The results revealed that the condensation time decreased, and the density increased as the mass fraction of PEC4 increased. The isobaric heat capacity of R450A increased with the addition of PEC4, while it decreased with increasing temperature. Furthermore, the electrostatic and van der Waals energies decreased, total valence energy increased, and overall potential energy decreased with increasing PEC4. The diffusion of molecules from vapor to the liquid phase is decreased by increasing PEC4. The analysis of the radial distribution function indicates the solubility of R450A in PEC4. These findings suggest that adding the PEC4 induces a quick condensation process, enhances heat transfer, improves the refrigeration cycle, and consumes less energy.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127604"},"PeriodicalIF":5.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143852174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ionic liquids as transdermal drug carriers: A review of recent advancements","authors":"Rongtian Lin ,&nbsp;Jiaping Qian ,&nbsp;Jiaheng Zhang ,&nbsp;Huijing Li ,&nbsp;Yanchao Wu","doi":"10.1016/j.molliq.2025.127595","DOIUrl":"10.1016/j.molliq.2025.127595","url":null,"abstract":"<div><div>Ionic liquids (ILs) comprise organic cations and either inorganic or organic anions and exist in a liquid state at room temperature. Owing to their simple preparation, good stability, strong solubility, and adjustable structure, ILs have been widely explored in biomedicine. ILs increase the solubility and stability of insoluble drugs, are biocompatible, and promote transdermal drug penetration, rendering them potential carriers in transdermal drug delivery systems. In addition, they can form active pharmaceutical ingredient ILs, improve the bioavailability of drugs, enhance efficacy, and overcome current limitations in transdermal drug delivery systems. This review comprehensively evaluates the development history, classification, and design of ILs, focusing on their applications and safety. Moreover, it summarizes new IL-based drug delivery preparations and provides references for further research and development of ILs in transdermal drug delivery systems.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127595"},"PeriodicalIF":5.3,"publicationDate":"2025-04-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Insight into optimization of doxorubicin removal by a novel nanobiocomposite of doped molybdenum carbide and zinc ferrite onto pomegranate peels nanobiochar (Mo2C-ZnFe2O4@PPNB)","authors":"Saja A. Althobaiti ,&nbsp;Gehan M. Nabil ,&nbsp;Mohamed E. Mahmoud","doi":"10.1016/j.molliq.2025.127597","DOIUrl":"10.1016/j.molliq.2025.127597","url":null,"abstract":"<div><div>The current investigation is directed to design and assemble a novel nanobiocomposite by the facile microwave irradiation for binding of molybdenum carbide (Mo₂C), zinc ferrite (ZnFe₂O₄) and generated pomegranate peels nanobiochar (PPNB) for the formation of MoC-ZnFe₂O₄@PPNB. This was then aimed to explore its potential implementation in removing doxorubicin drug as emerging pollutant from aquatic systems. The elemental composition of MoC-ZnFe₂O₄@PPNB was confirmed by the EDX and XPS evaluations referring to the existence of various related elements as Mo, Zn, Fe, C, and O with 6.11, 3.66, 5.64, 17.04 and 67.55 %, respectively. The HR-TEM detected the MoC-ZnFe₂O₄@PPNB particles at 5.44–12.77 nm and the point of zero charge was characterized at pH 5.8. MoC-ZnFe₂O₄@PPNB was extensively optimized in adsorptive recovery of DOX pollutant under diverse experimental conditions providing pH 6.0, 30.0 min reaction time and 15.0 mg nanobiocomposite dosage. The nonlinear chi-square test (X²) and sum of squares of errors (ERRSQ) confirmed best validation to the pseudo-second order model, while Freundlich expression was identified as the most convenient isotherm model. The thermodynamics investigation referred to the spontaneity of DOX adsorption onto MoC-ZnFe₂O₄@PPNB via exothermic reaction. MoC-ZnFe₂O₄@PPNB exhibited excellent recycling stability for five consecutive cycles providing 5.7–6.3 % declining in the removal efficiency after the fifth regeneration process. Moreover, MoC-ZnFe₂O₄@PPNB was identified with excellent capability for recovery of DOX from contaminated water samples by reaching up to 93.4–96.7 % (tap water), 92.9–95.5 % (wastewater) and 88.6–91.3 (sea water). Therefore the outcomes of DOX removal by the testified MoC-ZnFe₂O₄@PPNB are pointing out to the outstanding behavior of this nanobiocomposite in decontamination of DOX drug pollutant from real waters based on the characterized high adsorption capability, regenerability and efficient application in real water matrices.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127597"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143859421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis of dodecyl phenol-based reactive nonionic surfactants and evaluation of their properties in emulsion pressure-sensitive adhesives","authors":"Tae Kyun Lim,&nbsp;Gaeun Hwang,&nbsp;Hanah Na,&nbsp;Yu Jin Jung","doi":"10.1016/j.molliq.2025.127599","DOIUrl":"10.1016/j.molliq.2025.127599","url":null,"abstract":"<div><div>In this study, reactive nonionic surfactants were synthesized by reacting dodecylphenol ethoxylates (DPEs) with varying ethylene oxide chain lengths and vinyl acetic acid. These synthesized surfactants were employed in the production of pressure-sensitive adhesives (PSAs) via water-based emulsion polymerization, and their adhesive properties were evaluated to assess their potential as substitutes for traditional nonylphenol ethoxylate (NPE) surfactants, such as NPE-40, which is now classified as a regulated substance. The PSAs synthesized with the DPE-based reactive nonionic surfactants developed in this study exhibited superior adhesive properties compared to those prepared with the non-reactive surfactant NPE-40. Notably, the PSAs synthesized with DPE-10-based reactive nonionic surfactants demonstrated better or comparable peel strength and heat resistance than those prepared with NPE-40. Additionally, they performed comparably to, or even surpassed, the reactive alkyl ethoxylate surfactant ER-10, which consists only of alkyl chains and does not contain the aromatic functional group found in nonylphenol ethoxylate surfactants. Consequently, DPE-based reactive nonionic surfactants are identified as suitable alternatives to the usage-restricted NPE-40 surfactant and the reactive alkyl ethoxylate surfactant.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127599"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143874479","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A novel approach for predicting multiple key properties of water-based nanofluids using artificial neural networks","authors":"Kasim Erdem,&nbsp;Abdussamet Subasi","doi":"10.1016/j.molliq.2025.127590","DOIUrl":"10.1016/j.molliq.2025.127590","url":null,"abstract":"<div><div>This study represents the first implementation of a single neural network to forecast multiple fundamental properties of water-based nanofluids rather than employing distinct neural networks for individual nanofluids and properties. For each property, 701 experimental data points for 22 different (<figure><img></figure>, <figure><img></figure>, <figure><img></figure>, ND, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure> in five different mixing ratios, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, <figure><img></figure>, and <figure><img></figure>) water-based nanofluids collected from several studies in the literature having particle volume fractions between 0.1% and 1.0% in the temperature range of 15–60<!--> ^∘C. In the data set, temperature, volume fraction, and type of nanoparticles are considered as inputs, while thermal conductivity, dynamic viscosity, specific heat capacity, and density are considered as outputs. The hyper-parameters of the network were determined using the Bayesian optimization approach. Additionally, the k-fold cross-validation technique has been employed to prevent overfitting and improve the performance of the network. The optimum ANN structure results were compared with empirical correlations proposed by several authors. The findings indicate that the prediction capability of ANN, having a mean square error of 1.45e-4 and a coefficient of determination of 0.997265, outperforms that of correlations, enabling the straightforward prediction of multiple key properties of the studied water-based nanofluids through a single network rather than sophisticated correlations.</div></div>","PeriodicalId":371,"journal":{"name":"Journal of Molecular Liquids","volume":"429 ","pages":"Article 127590"},"PeriodicalIF":5.3,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143869421","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}